/usr/share/psi/samples/dft1-alt/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 | #! DFT Functional Test
memory 250 mb
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
print 2
basis sto-3g
guess core
scf_type direct
dft_spherical_points 302
dft_radial_points 99
}
V11 = energy('b88_x')
V15 = energy('b97-d')
V12 = energy('b3lyp')
V13 = energy('wB97') # default omega is 0.4
set dft_omega 0.3
V14 = energy('wB97X')
set reference uhf
V21 = energy('b88_x')
V25 = energy('b97-d')
V22 = energy('b3lyp')
set dft_omega 0.4
V23 = energy('wB97')
set dft_omega 0.3
V24 = energy('wB97X')
molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
# Must be reset in each new molecule
V31 = energy('B88_X')
V35 = energy('B97-D')
V32 = energy('B3LYP')
set dft_omega 0.4
V33 = energy('wB97')
set dft_omega 0.3
V34 = energy('wB97X')
molecule h2om {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
V41 = energy('b88_x')
V45 = energy('b97-d')
print_variables()
V42 = energy('b3lyp')
set dft_omega 0.4
V43 = energy('wB97')
set dft_omega 0.3
V44 = energy('wB97X')
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